4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoroaniline

C12H12BrFN2S — CID 54883269

IUPAC4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoroaniline
SMILESCCc1ncc(CNc2ccc(Br)cc2F)s1
InChIInChI=1S/C12H12BrFN2S/c1-2-12-16-7-9(17-12)6-15-11-4-3-8(13)5-10(11)14/h3-5,7,15H,2,6H2,1H3
InChIKeyIFLWCLOFWUCFJH-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.22
Rot. Bonds4

About 4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoroaniline

4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoroaniline (PubChem CID 54883269) has the molecular formula C12H12BrFN2S and a molecular weight of 315.21 g/mol. Its IUPAC name is 4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoroaniline
PubChem CID54883269
Molecular FormulaC12H12BrFN2S
Molecular Weight315.21 g/mol
Exact Mass313.99
IUPAC Name4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoroaniline
SMILESCCc1ncc(CNc2ccc(Br)cc2F)s1
InChIInChI=1S/C12H12BrFN2S/c1-2-12-16-7-9(17-12)6-15-11-4-3-8(13)5-10(11)14/h3-5,7,15H,2,6H2,1H3
InChIKeyIFLWCLOFWUCFJH-UHFFFAOYSA-N
XLogP4.22
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoroaniline?
The IUPAC name of 4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoroaniline (CID 54883269) is 4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoroaniline.
What is the SMILES notation for 4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoroaniline?
The canonical SMILES for 4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoroaniline is CCc1ncc(CNc2ccc(Br)cc2F)s1.
What is the InChIKey of 4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoroaniline?
The InChIKey is IFLWCLOFWUCFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2S/c1-2-12-16-7-9(17-12)6-15-11-4-3-8(13)5-10(11)14/h3-5,7,15H,2,6H2,1H3.
What are the key properties of 4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoroaniline?
4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoroaniline has a molecular weight of 315.21 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-fluoroaniline is sourced from PubChem (CID 54883269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).